USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 220 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 152:sc= 0 (180deg=-0.0041) USER MOD ----------------------------------------------------------------- ATOM 98 N PRO A 8 17.878 5.296 -18.100 1.00 0.00 N ATOM 99 CA PRO A 8 17.228 6.602 -18.401 1.00 0.00 C ATOM 100 C PRO A 8 16.162 6.973 -17.370 1.00 0.00 C ATOM 101 O PRO A 8 15.513 6.109 -16.781 1.00 0.00 O ATOM 102 CB PRO A 8 16.610 6.426 -19.795 1.00 0.00 C ATOM 103 CG PRO A 8 16.758 4.984 -20.160 1.00 0.00 C ATOM 104 CD PRO A 8 17.835 4.390 -19.254 1.00 0.00 C ATOM 0 HA PRO A 8 17.951 7.417 -18.367 1.00 0.00 H new ATOM 0 HB2 PRO A 8 15.560 6.717 -19.791 1.00 0.00 H new ATOM 0 HB3 PRO A 8 17.114 7.062 -20.523 1.00 0.00 H new ATOM 0 HG2 PRO A 8 15.813 4.456 -20.029 1.00 0.00 H new ATOM 0 HG3 PRO A 8 17.039 4.881 -21.208 1.00 0.00 H new ATOM 0 HD2 PRO A 8 17.584 3.373 -18.952 1.00 0.00 H new ATOM 0 HD3 PRO A 8 18.799 4.344 -19.760 1.00 0.00 H new ATOM 109 N LEU A 9 16.007 8.275 -17.161 1.00 0.00 N ATOM 110 CA LEU A 9 15.043 8.800 -16.201 1.00 0.00 C ATOM 111 C LEU A 9 13.663 8.161 -16.355 1.00 0.00 C ATOM 112 O LEU A 9 12.920 8.043 -15.380 1.00 0.00 O ATOM 113 CB LEU A 9 14.907 10.306 -16.397 1.00 0.00 C ATOM 114 CG LEU A 9 16.294 10.928 -16.571 1.00 0.00 C ATOM 115 CD1 LEU A 9 16.528 11.255 -18.048 1.00 0.00 C ATOM 116 CD2 LEU A 9 16.385 12.215 -15.747 1.00 0.00 C ATOM 0 H LEU A 9 16.542 8.993 -17.649 1.00 0.00 H new ATOM 0 HA LEU A 9 15.415 8.565 -15.204 1.00 0.00 H new ATOM 0 HB2 LEU A 9 14.291 10.515 -17.272 1.00 0.00 H new ATOM 0 HB3 LEU A 9 14.403 10.751 -15.539 1.00 0.00 H new ATOM 0 HG LEU A 9 17.051 10.222 -16.230 1.00 0.00 H new ATOM 0 HD11 LEU A 9 17.516 11.698 -18.170 1.00 0.00 H new ATOM 0 HD12 LEU A 9 16.465 10.340 -18.638 1.00 0.00 H new ATOM 0 HD13 LEU A 9 15.770 11.960 -18.389 1.00 0.00 H new ATOM 0 HD21 LEU A 9 17.373 12.658 -15.871 1.00 0.00 H new ATOM 0 HD22 LEU A 9 15.626 12.920 -16.088 1.00 0.00 H new ATOM 0 HD23 LEU A 9 16.220 11.985 -14.694 1.00 0.00 H new ATOM 127 N TRP A 10 13.309 7.765 -17.572 1.00 0.00 N ATOM 128 CA TRP A 10 11.998 7.160 -17.805 1.00 0.00 C ATOM 129 C TRP A 10 11.822 5.918 -16.946 1.00 0.00 C ATOM 130 O TRP A 10 10.742 5.670 -16.409 1.00 0.00 O ATOM 131 CB TRP A 10 11.848 6.769 -19.278 1.00 0.00 C ATOM 132 CG TRP A 10 10.992 7.763 -20.007 1.00 0.00 C ATOM 133 CD1 TRP A 10 9.761 8.172 -19.623 1.00 0.00 C ATOM 134 CD2 TRP A 10 11.289 8.470 -21.246 1.00 0.00 C ATOM 135 NE1 TRP A 10 9.284 9.084 -20.546 1.00 0.00 N ATOM 136 CE2 TRP A 10 10.191 9.300 -21.565 1.00 0.00 C ATOM 137 CE3 TRP A 10 12.397 8.471 -22.114 1.00 0.00 C ATOM 138 CZ2 TRP A 10 10.187 10.106 -22.706 1.00 0.00 C ATOM 139 CZ3 TRP A 10 12.398 9.279 -23.263 1.00 0.00 C ATOM 140 CH2 TRP A 10 11.296 10.094 -23.559 1.00 0.00 C ATOM 0 H TRP A 10 13.898 7.848 -18.401 1.00 0.00 H new ATOM 0 HA TRP A 10 11.237 7.894 -17.540 1.00 0.00 H new ATOM 0 HB2 TRP A 10 12.831 6.715 -19.747 1.00 0.00 H new ATOM 0 HB3 TRP A 10 11.404 5.776 -19.352 1.00 0.00 H new ATOM 0 HD1 TRP A 10 9.236 7.840 -18.739 1.00 0.00 H new ATOM 0 HE1 TRP A 10 8.374 9.541 -20.482 1.00 0.00 H new ATOM 0 HE3 TRP A 10 13.251 7.847 -21.895 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 9.336 10.733 -22.928 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 13.253 9.272 -23.923 1.00 0.00 H new ATOM 0 HH2 TRP A 10 11.303 10.712 -24.445 1.00 0.00 H new ATOM 150 N VAL A 11 12.886 5.138 -16.826 1.00 0.00 N ATOM 151 CA VAL A 11 12.835 3.915 -16.032 1.00 0.00 C ATOM 152 C VAL A 11 12.466 4.248 -14.595 1.00 0.00 C ATOM 153 O VAL A 11 11.709 3.525 -13.948 1.00 0.00 O ATOM 154 CB VAL A 11 14.189 3.206 -16.068 1.00 0.00 C ATOM 155 CG1 VAL A 11 14.107 1.907 -15.262 1.00 0.00 C ATOM 156 CG2 VAL A 11 14.553 2.882 -17.518 1.00 0.00 C ATOM 0 H VAL A 11 13.788 5.326 -17.263 1.00 0.00 H new ATOM 0 HA VAL A 11 12.079 3.253 -16.453 1.00 0.00 H new ATOM 0 HB VAL A 11 14.951 3.854 -15.636 1.00 0.00 H new ATOM 0 HG11 VAL A 11 15.072 1.401 -15.288 1.00 0.00 H new ATOM 0 HG12 VAL A 11 13.844 2.136 -14.229 1.00 0.00 H new ATOM 0 HG13 VAL A 11 13.346 1.258 -15.695 1.00 0.00 H new ATOM 0 HG21 VAL A 11 15.518 2.376 -17.547 1.00 0.00 H new ATOM 0 HG22 VAL A 11 13.790 2.233 -17.948 1.00 0.00 H new ATOM 0 HG23 VAL A 11 14.610 3.806 -18.094 1.00 0.00 H new ATOM 166 N ILE A 12 13.003 5.357 -14.117 1.00 0.00 N ATOM 167 CA ILE A 12 12.729 5.815 -12.763 1.00 0.00 C ATOM 168 C ILE A 12 11.244 6.125 -12.603 1.00 0.00 C ATOM 169 O ILE A 12 10.650 5.865 -11.558 1.00 0.00 O ATOM 170 CB ILE A 12 13.559 7.063 -12.458 1.00 0.00 C ATOM 171 CG1 ILE A 12 15.011 6.829 -12.891 1.00 0.00 C ATOM 172 CG2 ILE A 12 13.517 7.347 -10.956 1.00 0.00 C ATOM 173 CD1 ILE A 12 15.849 8.068 -12.568 1.00 0.00 C ATOM 0 H ILE A 12 13.633 5.959 -14.647 1.00 0.00 H new ATOM 0 HA ILE A 12 13.001 5.026 -12.062 1.00 0.00 H new ATOM 0 HB ILE A 12 13.149 7.914 -13.002 1.00 0.00 H new ATOM 0 HG12 ILE A 12 15.418 5.958 -12.378 1.00 0.00 H new ATOM 0 HG13 ILE A 12 15.053 6.618 -13.959 1.00 0.00 H new ATOM 0 HG21 ILE A 12 14.108 8.236 -10.737 1.00 0.00 H new ATOM 0 HG22 ILE A 12 12.485 7.512 -10.646 1.00 0.00 H new ATOM 0 HG23 ILE A 12 13.928 6.496 -10.413 1.00 0.00 H new ATOM 0 HD11 ILE A 12 16.881 7.900 -12.876 1.00 0.00 H new ATOM 0 HD12 ILE A 12 15.446 8.929 -13.102 1.00 0.00 H new ATOM 0 HD13 ILE A 12 15.818 8.259 -11.495 1.00 0.00 H new ATOM 184 N LEU A 13 10.657 6.688 -13.651 1.00 0.00 N ATOM 185 CA LEU A 13 9.242 7.038 -13.636 1.00 0.00 C ATOM 186 C LEU A 13 8.400 5.803 -13.343 1.00 0.00 C ATOM 187 O LEU A 13 7.500 5.835 -12.505 1.00 0.00 O ATOM 188 CB LEU A 13 8.841 7.634 -14.987 1.00 0.00 C ATOM 189 CG LEU A 13 7.851 8.780 -14.769 1.00 0.00 C ATOM 190 CD1 LEU A 13 7.414 9.343 -16.121 1.00 0.00 C ATOM 191 CD2 LEU A 13 6.623 8.260 -14.019 1.00 0.00 C ATOM 0 H LEU A 13 11.138 6.912 -14.522 1.00 0.00 H new ATOM 0 HA LEU A 13 9.068 7.777 -12.853 1.00 0.00 H new ATOM 0 HB2 LEU A 13 9.724 7.998 -15.512 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.391 6.866 -15.616 1.00 0.00 H new ATOM 0 HG LEU A 13 8.332 9.564 -14.184 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.709 10.159 -15.964 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.286 9.715 -16.659 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.935 8.557 -16.705 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.918 9.077 -13.864 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.145 7.474 -14.604 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.930 7.858 -13.054 1.00 0.00 H new ATOM 202 N LEU A 14 8.718 4.709 -14.025 1.00 0.00 N ATOM 203 CA LEU A 14 8.004 3.459 -13.814 1.00 0.00 C ATOM 204 C LEU A 14 8.415 2.883 -12.467 1.00 0.00 C ATOM 205 O LEU A 14 7.624 2.250 -11.773 1.00 0.00 O ATOM 206 CB LEU A 14 8.335 2.465 -14.933 1.00 0.00 C ATOM 207 CG LEU A 14 7.160 2.358 -15.911 1.00 0.00 C ATOM 208 CD1 LEU A 14 5.964 1.697 -15.222 1.00 0.00 C ATOM 209 CD2 LEU A 14 6.759 3.756 -16.393 1.00 0.00 C ATOM 0 H LEU A 14 9.460 4.663 -14.723 1.00 0.00 H new ATOM 0 HA LEU A 14 6.930 3.644 -13.825 1.00 0.00 H new ATOM 0 HB2 LEU A 14 9.231 2.788 -15.463 1.00 0.00 H new ATOM 0 HB3 LEU A 14 8.553 1.486 -14.507 1.00 0.00 H new ATOM 0 HG LEU A 14 7.465 1.751 -16.764 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.134 1.625 -15.924 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.243 0.698 -14.887 1.00 0.00 H new ATOM 0 HD13 LEU A 14 5.662 2.296 -14.363 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.923 3.675 -17.088 1.00 0.00 H new ATOM 0 HD22 LEU A 14 6.463 4.364 -15.538 1.00 0.00 H new ATOM 0 HD23 LEU A 14 7.605 4.224 -16.896 1.00 0.00 H new ATOM 220 N SER A 15 9.676 3.099 -12.116 1.00 0.00 N ATOM 221 CA SER A 15 10.195 2.587 -10.856 1.00 0.00 C ATOM 222 C SER A 15 9.325 3.088 -9.720 1.00 0.00 C ATOM 223 O SER A 15 8.856 2.309 -8.892 1.00 0.00 O ATOM 224 CB SER A 15 11.638 3.043 -10.639 1.00 0.00 C ATOM 225 OG SER A 15 12.206 2.294 -9.573 1.00 0.00 O ATOM 0 H SER A 15 10.350 3.618 -12.678 1.00 0.00 H new ATOM 0 HA SER A 15 10.180 1.497 -10.885 1.00 0.00 H new ATOM 0 HB2 SER A 15 12.219 2.900 -11.550 1.00 0.00 H new ATOM 0 HB3 SER A 15 11.665 4.108 -10.407 1.00 0.00 H new ATOM 0 HG SER A 15 13.132 2.580 -9.429 1.00 0.00 H new ATOM 230 N ALA A 16 9.088 4.394 -9.699 1.00 0.00 N ATOM 231 CA ALA A 16 8.247 4.975 -8.675 1.00 0.00 C ATOM 232 C ALA A 16 6.841 4.411 -8.802 1.00 0.00 C ATOM 233 O ALA A 16 6.132 4.259 -7.812 1.00 0.00 O ATOM 234 CB ALA A 16 8.206 6.498 -8.829 1.00 0.00 C ATOM 0 H ALA A 16 9.464 5.060 -10.374 1.00 0.00 H new ATOM 0 HA ALA A 16 8.654 4.731 -7.694 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.570 6.925 -8.053 1.00 0.00 H new ATOM 0 HB2 ALA A 16 9.214 6.901 -8.734 1.00 0.00 H new ATOM 0 HB3 ALA A 16 7.804 6.754 -9.809 1.00 0.00 H new ATOM 240 N PHE A 17 6.447 4.099 -10.034 1.00 0.00 N ATOM 241 CA PHE A 17 5.117 3.548 -10.273 1.00 0.00 C ATOM 242 C PHE A 17 5.011 2.147 -9.686 1.00 0.00 C ATOM 243 O PHE A 17 4.030 1.817 -9.020 1.00 0.00 O ATOM 244 CB PHE A 17 4.808 3.504 -11.771 1.00 0.00 C ATOM 245 CG PHE A 17 3.352 3.157 -11.969 1.00 0.00 C ATOM 246 CD1 PHE A 17 2.362 4.104 -11.678 1.00 0.00 C ATOM 247 CD2 PHE A 17 2.991 1.891 -12.443 1.00 0.00 C ATOM 248 CE1 PHE A 17 1.012 3.783 -11.861 1.00 0.00 C ATOM 249 CE2 PHE A 17 1.641 1.570 -12.625 1.00 0.00 C ATOM 250 CZ PHE A 17 0.651 2.515 -12.335 1.00 0.00 C ATOM 0 H PHE A 17 7.020 4.216 -10.870 1.00 0.00 H new ATOM 0 HA PHE A 17 4.390 4.197 -9.785 1.00 0.00 H new ATOM 0 HB2 PHE A 17 5.030 4.468 -12.228 1.00 0.00 H new ATOM 0 HB3 PHE A 17 5.440 2.765 -12.263 1.00 0.00 H new ATOM 0 HD1 PHE A 17 2.640 5.081 -11.313 1.00 0.00 H new ATOM 0 HD2 PHE A 17 3.754 1.161 -12.669 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.248 4.513 -11.637 1.00 0.00 H new ATOM 0 HE2 PHE A 17 1.363 0.592 -12.990 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.391 2.267 -12.476 1.00 0.00 H new ATOM 259 N ALA A 18 6.032 1.333 -9.923 1.00 0.00 N ATOM 260 CA ALA A 18 6.037 -0.023 -9.391 1.00 0.00 C ATOM 261 C ALA A 18 6.106 0.030 -7.870 1.00 0.00 C ATOM 262 O ALA A 18 5.301 -0.587 -7.173 1.00 0.00 O ATOM 263 CB ALA A 18 7.239 -0.796 -9.940 1.00 0.00 C ATOM 0 H ALA A 18 6.855 1.583 -10.471 1.00 0.00 H new ATOM 0 HA ALA A 18 5.122 -0.533 -9.695 1.00 0.00 H new ATOM 0 HB1 ALA A 18 7.235 -1.809 -9.537 1.00 0.00 H new ATOM 0 HB2 ALA A 18 7.179 -0.838 -11.028 1.00 0.00 H new ATOM 0 HB3 ALA A 18 8.160 -0.292 -9.647 1.00 0.00 H new ATOM 269 N GLY A 19 7.081 0.776 -7.370 1.00 0.00 N ATOM 270 CA GLY A 19 7.262 0.916 -5.932 1.00 0.00 C ATOM 271 C GLY A 19 5.966 1.380 -5.272 1.00 0.00 C ATOM 272 O GLY A 19 5.529 0.807 -4.277 1.00 0.00 O ATOM 0 H GLY A 19 7.756 1.291 -7.935 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.574 -0.037 -5.504 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.058 1.632 -5.728 1.00 0.00 H new ATOM 276 N LEU A 20 5.348 2.410 -5.845 1.00 0.00 N ATOM 277 CA LEU A 20 4.091 2.932 -5.310 1.00 0.00 C ATOM 278 C LEU A 20 3.026 1.838 -5.310 1.00 0.00 C ATOM 279 O LEU A 20 2.150 1.799 -4.446 1.00 0.00 O ATOM 280 CB LEU A 20 3.606 4.123 -6.140 1.00 0.00 C ATOM 281 CG LEU A 20 2.547 4.897 -5.355 1.00 0.00 C ATOM 282 CD1 LEU A 20 3.218 6.027 -4.570 1.00 0.00 C ATOM 283 CD2 LEU A 20 1.524 5.492 -6.326 1.00 0.00 C ATOM 0 H LEU A 20 5.692 2.897 -6.673 1.00 0.00 H new ATOM 0 HA LEU A 20 4.266 3.265 -4.287 1.00 0.00 H new ATOM 0 HB2 LEU A 20 4.444 4.777 -6.381 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.190 3.775 -7.086 1.00 0.00 H new ATOM 0 HG LEU A 20 2.043 4.221 -4.664 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.463 6.579 -4.010 1.00 0.00 H new ATOM 0 HD12 LEU A 20 3.947 5.606 -3.878 1.00 0.00 H new ATOM 0 HD13 LEU A 20 3.722 6.702 -5.262 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.769 6.044 -5.766 1.00 0.00 H new ATOM 0 HD22 LEU A 20 2.028 6.167 -7.017 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.045 4.689 -6.887 1.00 0.00 H new ATOM 294 N LEU A 21 3.115 0.966 -6.303 1.00 0.00 N ATOM 295 CA LEU A 21 2.157 -0.127 -6.443 1.00 0.00 C ATOM 296 C LEU A 21 2.158 -0.997 -5.188 1.00 0.00 C ATOM 297 O LEU A 21 1.108 -1.267 -4.606 1.00 0.00 O ATOM 298 CB LEU A 21 2.527 -0.983 -7.659 1.00 0.00 C ATOM 299 CG LEU A 21 1.270 -1.294 -8.471 1.00 0.00 C ATOM 300 CD1 LEU A 21 0.820 -0.042 -9.228 1.00 0.00 C ATOM 301 CD2 LEU A 21 1.582 -2.409 -9.471 1.00 0.00 C ATOM 0 H LEU A 21 3.837 0.991 -7.023 1.00 0.00 H new ATOM 0 HA LEU A 21 1.161 0.294 -6.581 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.252 -0.456 -8.280 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.000 -1.910 -7.333 1.00 0.00 H new ATOM 0 HG LEU A 21 0.473 -1.613 -7.799 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.076 -0.268 -9.805 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.602 0.755 -8.517 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.614 0.281 -9.902 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.689 -2.636 -10.054 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.379 -2.085 -10.140 1.00 0.00 H new ATOM 0 HD23 LEU A 21 1.900 -3.302 -8.933 1.00 0.00 H new ATOM 312 N LEU A 22 3.348 -1.401 -4.764 1.00 0.00 N ATOM 313 CA LEU A 22 3.497 -2.210 -3.560 1.00 0.00 C ATOM 314 C LEU A 22 3.375 -1.331 -2.321 1.00 0.00 C ATOM 315 O LEU A 22 2.879 -1.758 -1.278 1.00 0.00 O ATOM 316 CB LEU A 22 4.854 -2.919 -3.564 1.00 0.00 C ATOM 317 CG LEU A 22 4.686 -4.337 -4.114 1.00 0.00 C ATOM 318 CD1 LEU A 22 4.073 -4.272 -5.515 1.00 0.00 C ATOM 319 CD2 LEU A 22 6.053 -5.019 -4.192 1.00 0.00 C ATOM 0 H LEU A 22 4.225 -1.182 -5.236 1.00 0.00 H new ATOM 0 HA LEU A 22 2.707 -2.960 -3.543 1.00 0.00 H new ATOM 0 HB2 LEU A 22 5.565 -2.363 -4.174 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.261 -2.955 -2.553 1.00 0.00 H new ATOM 0 HG LEU A 22 4.031 -4.906 -3.454 1.00 0.00 H new ATOM 0 HD11 LEU A 22 3.953 -5.282 -5.907 1.00 0.00 H new ATOM 0 HD12 LEU A 22 3.099 -3.785 -5.464 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.729 -3.703 -6.173 1.00 0.00 H new ATOM 0 HD21 LEU A 22 5.934 -6.029 -4.584 1.00 0.00 H new ATOM 0 HD22 LEU A 22 6.707 -4.449 -4.852 1.00 0.00 H new ATOM 0 HD23 LEU A 22 6.494 -5.066 -3.196 1.00 0.00 H new ATOM 330 N LEU A 23 3.879 -0.110 -2.447 1.00 0.00 N ATOM 331 CA LEU A 23 3.858 0.802 -1.307 1.00 0.00 C ATOM 332 C LEU A 23 2.455 0.833 -0.711 1.00 0.00 C ATOM 333 O LEU A 23 2.276 0.600 0.482 1.00 0.00 O ATOM 334 CB LEU A 23 4.268 2.211 -1.728 1.00 0.00 C ATOM 335 CG LEU A 23 4.698 3.002 -0.495 1.00 0.00 C ATOM 336 CD1 LEU A 23 6.203 2.836 -0.282 1.00 0.00 C ATOM 337 CD2 LEU A 23 4.373 4.481 -0.704 1.00 0.00 C ATOM 0 H LEU A 23 4.296 0.265 -3.299 1.00 0.00 H new ATOM 0 HA LEU A 23 4.570 0.446 -0.563 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.086 2.164 -2.447 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.436 2.711 -2.223 1.00 0.00 H new ATOM 0 HG LEU A 23 4.165 2.631 0.381 1.00 0.00 H new ATOM 0 HD11 LEU A 23 6.510 3.401 0.598 1.00 0.00 H new ATOM 0 HD12 LEU A 23 6.436 1.781 -0.136 1.00 0.00 H new ATOM 0 HD13 LEU A 23 6.737 3.208 -1.156 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.679 5.048 0.175 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.908 4.851 -1.579 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.300 4.600 -0.857 1.00 0.00 H new ATOM 348 N MET A 24 1.463 1.143 -1.535 1.00 0.00 N ATOM 349 CA MET A 24 0.089 1.221 -1.052 1.00 0.00 C ATOM 350 C MET A 24 -0.294 -0.033 -0.266 1.00 0.00 C ATOM 351 O MET A 24 -0.967 0.056 0.761 1.00 0.00 O ATOM 352 CB MET A 24 -0.866 1.399 -2.232 1.00 0.00 C ATOM 353 CG MET A 24 -0.596 2.749 -2.903 1.00 0.00 C ATOM 354 SD MET A 24 -1.705 4.002 -2.212 1.00 0.00 S ATOM 355 CE MET A 24 -3.013 3.857 -3.454 1.00 0.00 C ATOM 0 H MET A 24 1.580 1.342 -2.528 1.00 0.00 H new ATOM 0 HA MET A 24 0.013 2.079 -0.384 1.00 0.00 H new ATOM 0 HB2 MET A 24 -0.730 0.590 -2.950 1.00 0.00 H new ATOM 0 HB3 MET A 24 -1.899 1.351 -1.889 1.00 0.00 H new ATOM 0 HG2 MET A 24 0.442 3.042 -2.748 1.00 0.00 H new ATOM 0 HG3 MET A 24 -0.747 2.668 -3.979 1.00 0.00 H new ATOM 0 HE1 MET A 24 -3.817 4.555 -3.219 1.00 0.00 H new ATOM 0 HE2 MET A 24 -2.607 4.089 -4.439 1.00 0.00 H new ATOM 0 HE3 MET A 24 -3.404 2.840 -3.453 1.00 0.00 H new ATOM 363 N LEU A 25 0.132 -1.198 -0.743 1.00 0.00 N ATOM 364 CA LEU A 25 -0.180 -2.448 -0.058 1.00 0.00 C ATOM 365 C LEU A 25 0.244 -2.368 1.408 1.00 0.00 C ATOM 366 O LEU A 25 -0.503 -2.759 2.301 1.00 0.00 O ATOM 367 CB LEU A 25 0.537 -3.613 -0.743 1.00 0.00 C ATOM 368 CG LEU A 25 -0.481 -4.695 -1.112 1.00 0.00 C ATOM 369 CD1 LEU A 25 -1.405 -4.174 -2.214 1.00 0.00 C ATOM 370 CD2 LEU A 25 0.259 -5.939 -1.609 1.00 0.00 C ATOM 0 H LEU A 25 0.688 -1.303 -1.592 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.256 -2.613 -0.105 1.00 0.00 H new ATOM 0 HB2 LEU A 25 1.050 -3.262 -1.638 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.298 -4.026 -0.080 1.00 0.00 H new ATOM 0 HG LEU A 25 -1.075 -4.951 -0.235 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.129 -4.945 -2.476 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.931 -3.288 -1.859 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.814 -3.918 -3.093 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.464 -6.711 -1.872 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.853 -5.683 -2.487 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.916 -6.310 -0.822 1.00 0.00 H new ATOM 381 N LEU A 26 1.455 -1.869 1.640 1.00 0.00 N ATOM 382 CA LEU A 26 1.976 -1.753 3.001 1.00 0.00 C ATOM 383 C LEU A 26 1.038 -0.914 3.868 1.00 0.00 C ATOM 384 O LEU A 26 0.847 -1.205 5.049 1.00 0.00 O ATOM 385 CB LEU A 26 3.368 -1.115 2.975 1.00 0.00 C ATOM 386 CG LEU A 26 4.431 -2.194 3.190 1.00 0.00 C ATOM 387 CD1 LEU A 26 4.263 -3.294 2.141 1.00 0.00 C ATOM 388 CD2 LEU A 26 5.823 -1.571 3.057 1.00 0.00 C ATOM 0 H LEU A 26 2.090 -1.541 0.912 1.00 0.00 H new ATOM 0 HA LEU A 26 2.045 -2.753 3.430 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.532 -0.614 2.021 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.445 -0.354 3.752 1.00 0.00 H new ATOM 0 HG LEU A 26 4.317 -2.622 4.186 1.00 0.00 H new ATOM 0 HD11 LEU A 26 5.021 -4.062 2.295 1.00 0.00 H new ATOM 0 HD12 LEU A 26 3.272 -3.738 2.235 1.00 0.00 H new ATOM 0 HD13 LEU A 26 4.376 -2.867 1.145 1.00 0.00 H new ATOM 0 HD21 LEU A 26 6.581 -2.339 3.210 1.00 0.00 H new ATOM 0 HD22 LEU A 26 5.936 -1.142 2.061 1.00 0.00 H new ATOM 0 HD23 LEU A 26 5.944 -0.787 3.805 1.00 0.00 H new ATOM 399 N ILE A 27 0.411 0.090 3.262 1.00 0.00 N ATOM 400 CA ILE A 27 -0.555 0.905 3.999 1.00 0.00 C ATOM 401 C ILE A 27 -1.862 0.124 4.092 1.00 0.00 C ATOM 402 O ILE A 27 -2.369 -0.163 5.175 1.00 0.00 O ATOM 403 CB ILE A 27 -0.780 2.240 3.278 1.00 0.00 C ATOM 404 CG1 ILE A 27 0.207 3.279 3.816 1.00 0.00 C ATOM 405 CG2 ILE A 27 -2.211 2.736 3.512 1.00 0.00 C ATOM 406 CD1 ILE A 27 1.640 2.782 3.617 1.00 0.00 C ATOM 0 H ILE A 27 0.548 0.356 2.287 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.179 1.123 4.999 1.00 0.00 H new ATOM 0 HB ILE A 27 -0.624 2.095 2.209 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.067 4.229 3.300 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.018 3.460 4.874 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -2.357 3.684 2.995 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -2.918 2.001 3.128 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -2.377 2.876 4.580 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.339 3.525 4.001 1.00 0.00 H new ATOM 0 HD12 ILE A 27 1.777 1.843 4.153 1.00 0.00 H new ATOM 0 HD13 ILE A 27 1.826 2.624 2.555 1.00 0.00 H new ATOM 417 N LEU A 28 -2.395 -0.192 2.920 1.00 0.00 N ATOM 418 CA LEU A 28 -3.654 -0.920 2.828 1.00 0.00 C ATOM 419 C LEU A 28 -3.644 -2.093 3.806 1.00 0.00 C ATOM 420 O LEU A 28 -4.649 -2.374 4.459 1.00 0.00 O ATOM 421 CB LEU A 28 -3.869 -1.429 1.401 1.00 0.00 C ATOM 422 CG LEU A 28 -4.965 -0.604 0.722 1.00 0.00 C ATOM 423 CD1 LEU A 28 -4.552 0.870 0.689 1.00 0.00 C ATOM 424 CD2 LEU A 28 -5.167 -1.108 -0.708 1.00 0.00 C ATOM 0 H LEU A 28 -1.976 0.044 2.020 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.472 -0.247 3.085 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.941 -1.356 0.834 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.150 -2.482 1.418 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.895 -0.707 1.281 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.333 1.456 0.205 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.406 1.230 1.707 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.622 0.975 0.131 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.947 -0.522 -1.194 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.236 -1.005 -1.265 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.462 -2.157 -0.686 1.00 0.00 H new ATOM 435 N ALA A 29 -2.501 -2.767 3.914 1.00 0.00 N ATOM 436 CA ALA A 29 -2.377 -3.898 4.831 1.00 0.00 C ATOM 437 C ALA A 29 -2.481 -3.427 6.281 1.00 0.00 C ATOM 438 O ALA A 29 -3.119 -4.072 7.112 1.00 0.00 O ATOM 439 CB ALA A 29 -1.034 -4.598 4.617 1.00 0.00 C ATOM 0 H ALA A 29 -1.656 -2.553 3.384 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.188 -4.597 4.628 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -0.949 -5.440 5.304 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -0.972 -4.960 3.591 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.223 -3.894 4.804 1.00 0.00 H new ATOM 445 N LEU A 30 -1.845 -2.297 6.578 1.00 0.00 N ATOM 446 CA LEU A 30 -1.871 -1.755 7.937 1.00 0.00 C ATOM 447 C LEU A 30 -3.311 -1.691 8.454 1.00 0.00 C ATOM 448 O LEU A 30 -3.573 -1.974 9.621 1.00 0.00 O ATOM 449 CB LEU A 30 -1.246 -0.357 7.954 1.00 0.00 C ATOM 450 CG LEU A 30 -0.423 -0.173 9.231 1.00 0.00 C ATOM 451 CD1 LEU A 30 0.918 -0.898 9.096 1.00 0.00 C ATOM 452 CD2 LEU A 30 -0.171 1.322 9.456 1.00 0.00 C ATOM 0 H LEU A 30 -1.312 -1.744 5.907 1.00 0.00 H new ATOM 0 HA LEU A 30 -1.293 -2.411 8.588 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -0.611 -0.222 7.078 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.027 0.401 7.901 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.971 -0.589 10.077 1.00 0.00 H new ATOM 0 HD11 LEU A 30 1.498 -0.763 10.009 1.00 0.00 H new ATOM 0 HD12 LEU A 30 0.742 -1.961 8.932 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.470 -0.487 8.251 1.00 0.00 H new ATOM 0 HD21 LEU A 30 0.415 1.459 10.365 1.00 0.00 H new ATOM 0 HD22 LEU A 30 0.376 1.731 8.606 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -1.124 1.840 9.557 1.00 0.00 H new ATOM 463 N TRP A 31 -4.236 -1.331 7.568 1.00 0.00 N ATOM 464 CA TRP A 31 -5.656 -1.243 7.917 1.00 0.00 C ATOM 465 C TRP A 31 -6.193 -2.603 8.358 1.00 0.00 C ATOM 466 O TRP A 31 -7.091 -2.689 9.194 1.00 0.00 O ATOM 467 CB TRP A 31 -6.472 -0.727 6.726 1.00 0.00 C ATOM 468 CG TRP A 31 -6.757 0.730 6.916 1.00 0.00 C ATOM 469 CD1 TRP A 31 -7.983 1.270 7.100 1.00 0.00 C ATOM 470 CD2 TRP A 31 -5.811 1.838 6.952 1.00 0.00 C ATOM 471 NE1 TRP A 31 -7.851 2.639 7.246 1.00 0.00 N ATOM 472 CE2 TRP A 31 -6.532 3.038 7.162 1.00 0.00 C ATOM 473 CE3 TRP A 31 -4.414 1.920 6.823 1.00 0.00 C ATOM 474 CZ2 TRP A 31 -5.888 4.273 7.244 1.00 0.00 C ATOM 475 CZ3 TRP A 31 -3.762 3.161 6.904 1.00 0.00 C ATOM 476 CH2 TRP A 31 -4.498 4.336 7.114 1.00 0.00 C ATOM 0 H TRP A 31 -4.029 -1.094 6.598 1.00 0.00 H new ATOM 0 HA TRP A 31 -5.754 -0.542 8.746 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -5.922 -0.884 5.798 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -7.405 -1.284 6.641 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -8.913 0.722 7.128 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -8.633 3.276 7.397 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -3.837 1.021 6.660 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -6.460 5.174 7.407 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -2.688 3.211 6.804 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -3.992 5.288 7.175 1.00 0.00 H new ATOM 486 N LYS A 32 -5.614 -3.656 7.809 1.00 0.00 N ATOM 487 CA LYS A 32 -6.029 -5.005 8.176 1.00 0.00 C ATOM 488 C LYS A 32 -5.582 -5.283 9.605 1.00 0.00 C ATOM 489 O LYS A 32 -6.355 -5.758 10.437 1.00 0.00 O ATOM 490 CB LYS A 32 -5.402 -6.033 7.227 1.00 0.00 C ATOM 491 CG LYS A 32 -5.994 -7.425 7.507 1.00 0.00 C ATOM 492 CD LYS A 32 -6.643 -7.992 6.239 1.00 0.00 C ATOM 493 CE LYS A 32 -7.968 -7.274 5.972 1.00 0.00 C ATOM 494 NZ LYS A 32 -9.037 -7.884 6.810 1.00 0.00 N ATOM 0 H LYS A 32 -4.866 -3.609 7.117 1.00 0.00 H new ATOM 0 HA LYS A 32 -7.114 -5.084 8.102 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -5.590 -5.749 6.192 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -4.320 -6.053 7.361 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -5.210 -8.098 7.855 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -6.734 -7.359 8.304 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -5.973 -7.867 5.389 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -6.815 -9.062 6.354 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -7.872 -6.213 6.201 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -8.230 -7.350 4.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -9.768 -7.173 7.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -9.463 -8.684 6.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -8.627 -8.222 7.704 1.00 0.00 H new ATOM 504 N ILE A 33 -4.315 -4.986 9.867 1.00 0.00 N ATOM 505 CA ILE A 33 -3.733 -5.202 11.186 1.00 0.00 C ATOM 506 C ILE A 33 -3.878 -3.961 12.064 1.00 0.00 C ATOM 507 O ILE A 33 -3.340 -3.910 13.170 1.00 0.00 O ATOM 508 CB ILE A 33 -2.253 -5.559 11.044 1.00 0.00 C ATOM 509 CG1 ILE A 33 -1.994 -6.102 9.635 1.00 0.00 C ATOM 510 CG2 ILE A 33 -1.886 -6.623 12.078 1.00 0.00 C ATOM 511 CD1 ILE A 33 -0.645 -6.823 9.603 1.00 0.00 C ATOM 0 H ILE A 33 -3.669 -4.594 9.182 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.268 -6.023 11.663 1.00 0.00 H new ATOM 0 HB ILE A 33 -1.645 -4.669 11.208 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -2.791 -6.787 9.346 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -1.999 -5.285 8.913 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -0.831 -6.879 11.978 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -2.072 -6.236 13.080 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -2.492 -7.514 11.914 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -0.462 -7.209 8.600 1.00 0.00 H new ATOM 0 HD12 ILE A 33 0.147 -6.125 9.873 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -0.657 -7.650 10.313 1.00 0.00 H new ATOM 522 N GLY A 34 -4.604 -2.960 11.564 1.00 0.00 N ATOM 523 CA GLY A 34 -4.808 -1.721 12.313 1.00 0.00 C ATOM 524 C GLY A 34 -6.272 -1.550 12.707 1.00 0.00 C ATOM 525 O GLY A 34 -6.663 -1.856 13.831 1.00 0.00 O ATOM 0 H GLY A 34 -5.057 -2.983 10.650 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -4.186 -1.727 13.208 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -4.489 -0.871 11.709 1.00 0.00 H new